Overall mechanism of JP-10 pyrolysis unraveled by large-scale reactive molecular dynamics simulation
Han Liu, Jinhu Liang, Ruining He, Xiaoxia Li, Mo Zheng, Chunxing Ren, Gaojun An, Ximeng Xu, Zhe Zheng
Topics & Concepts
ReaxFFChemistryRadicalAcetyleneBond cleavagePyrolysisAlleneChain propagationPhotochemistryMolecular dynamicsReaction mechanismComputational chemistryHomolysisOrganic chemistryPolymerizationCatalysisPolymerInteratomic potentialAdvanced Combustion Engine TechnologiesCombustion and Detonation ProcessesRocket and propulsion systems research